Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3 from first principles

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33 Citas (Scopus)

Resumen

Density-functional calculations are performed to study the effect of epitaxial strain on PbZrO3. We find a remarkably small energy difference between the epitaxially strained polar R3c and nonpolar Pbam structures over the full range of experimentally accessible epitaxial strains -3%≤η≤4%. While ferroelectricity is favored for all compressive strains, for tensile strains the small energy difference between the nonpolar ground state and the alternative polar phase yields a robust antiferroelectric ground state. The coexistence of ferroelectricity and antiferroelectricity observed in thin films is attributed to a combination of strain and depolarization field effects.

Idioma originalInglés
Número de artículo180102
PublicaciónPhysical Review B - Condensed Matter and Materials Physics
Volumen88
N.º18
DOI
EstadoPublicada - 25 nov 2013

Áreas temáticas de ASJC Scopus

  • Materiales electrónicos, ópticos y magnéticos
  • Física de la materia condensada

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